3-[(2S)-2-methyl-4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile

C20H20N6O3S — CID 59152093

IUPAC3-[(2S)-2-methyl-4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnn4cc(C#N)cnc34)[C@@H](C)C2)cc1
InChIInChI=1S/C20H20N6O3S/c1-14-3-5-17(6-4-14)30(28,29)24-7-8-25(15(2)12-24)20(27)18-11-23-26-13-16(9-21)10-22-19(18)26/h3-6,10-11,13,15H,7-8,12H2,1-2H3/t15-/m0/s1
InChIKeySBLHPYUBYNZWIL-HNNXBMFYSA-N
MW424.49 g/mol
LogP1.44
Rot. Bonds3

About 3-[(2S)-2-methyl-4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile

3-[(2S)-2-methyl-4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile (PubChem CID 59152093) has the molecular formula C20H20N6O3S and a molecular weight of 424.49 g/mol. Its IUPAC name is 3-[(2S)-2-methyl-4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name3-[(2S)-2-methyl-4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile
PubChem CID59152093
Molecular FormulaC20H20N6O3S
Molecular Weight424.49 g/mol
Exact Mass424.13
IUPAC Name3-[(2S)-2-methyl-4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnn4cc(C#N)cnc34)[C@@H](C)C2)cc1
InChIInChI=1S/C20H20N6O3S/c1-14-3-5-17(6-4-14)30(28,29)24-7-8-25(15(2)12-24)20(27)18-11-23-26-13-16(9-21)10-22-19(18)26/h3-6,10-11,13,15H,7-8,12H2,1-2H3/t15-/m0/s1
InChIKeySBLHPYUBYNZWIL-HNNXBMFYSA-N
XLogP1.44
TPSA111.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-2-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-pyridinyl)methanone
CID 59161395
(6-amino-4,5-dimethyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 91446876
4-(3,4-dimethylpiperazin-1-yl)sulfonylbenzonitrile
CID 63619441
1,2-dimethyl-4-(4-methylphenyl)sulfonylpiperazine
CID 110707656
(6-methyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 59161381
4-[(3S)-4-(6-cyclopropylpyridine-3-carbonyl)-3-methylpiperazin-1-yl]sulfonyl-3-methylbenzonitrile
CID 59161370
4-[(3S)-4-[6-(azetidin-1-yl)-2-methylpyridine-3-carbonyl]-3-methylpiperazin-1-yl]sulfonyl-3-methylbenzonitrile
CID 59161400
4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile
CID 47065260
4-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27329948
[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 70710006
N-(4-cyanophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 43889711
3-methyl-4-[(3S)-3-methyl-4-(quinoline-7-carbonyl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 90450398

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-methyl-4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The IUPAC name of 3-[(2S)-2-methyl-4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile (CID 59152093) is 3-[(2S)-2-methyl-4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 3-[(2S)-2-methyl-4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 3-[(2S)-2-methyl-4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile is Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnn4cc(C#N)cnc34)[C@@H](C)C2)cc1.
What is the InChIKey of 3-[(2S)-2-methyl-4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The InChIKey is SBLHPYUBYNZWIL-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20N6O3S/c1-14-3-5-17(6-4-14)30(28,29)24-7-8-25(15(2)12-24)20(27)18-11-23-26-13-16(9-21)10-22-19(18)26/h3-6,10-11,13,15H,7-8,12H2,1-2H3/t15-/m0/s1.
What are the key properties of 3-[(2S)-2-methyl-4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile?
3-[(2S)-2-methyl-4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile has a molecular weight of 424.49 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-methyl-4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 59152093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).